Transport Properties of Super‐cooled Water: A Molecular Dynamics Simulation Study Using <scp>SPC</scp>/E Model

Organic ionic plastic crystals (OIPCs) are one of promising solid‐state electrolytes (SSEs) for all‐solid‐state batteries. OIPCs consist of organic ions that form crystalline solid phases. It is a challenging but critical task in the development of SSEs to improve the ion conductivity of lithium ions in such crystalline solid phases. We discuss our recent simulation studies on the transport mechanism of ions in OIPCs and show that the dynamic heterogeneity should be a key to the transport mechanism. We aim to show that both translational and rotational dynamic heterogeneities should play an important role in understanding the ionic conductivity in SSEs. We found from our simulations that the introduction of dopants and defects into OIPCs facilitated both the dynamic heterogeneity and the ion conductivity significantly. We also found that the polarizability of matrix organic ions could contribute to the rotational and conformational relaxations of organic ions in OIPCs.

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Simulation studies on the dynamic heterogeneity of organic ionic plastic crystals

Park

Sung

2023

Bulletin Korean Chem Soc

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Water structure and Dynamics in Microporous Mordenite

Egorov,

Egorova,

Mizyulin

et al. 2024

Appl Magn Reson

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The local ordering and features of the molecular mobility of water confined in voids of a pure silica mordenite was studied using the molecular dynamics simulation over a temperature range from 298 to 163 K. The simulated system was a fragment of mordenite consisted of 2×2×4 unit cells filled with 384 water molecules. Three different water models: SPCE, SPCF, and TIP5P were considered. To study the effect of nanoconfinment the results were compared with bulk water. The modelling suggests that at room temperature a 2D (in c and b directions of the mordenite cell) water diffusion takes place, while upon cooling the diffusion in b direction essentially slows down. The analysis of microstructure shows that the pores prevent the formation of a full tetrahedral structure of water environment that results in formation of several water substructures. A detailed analysis of water reorientational motion was carried out and the activation energies were determined from temperature dependence of the correlation times. Of the three water models considered, SPCE demonstrated the best performance. The results obtained can be helpful for interpretation of experimental temperature dependence of NMR relaxation rates for water molecules confined in porous media with complex topology.

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Thermophysical properties of the SPC/E model of water between 250 and 400 K at pressures up to 1000 MPa

Jasiok,

Pribylov,

Postnikov

et al. 2024

Fluid Phase Equilibria

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Transport Properties of Super‐cooled Water: A Molecular Dynamics Simulation Study Using SPC/E Model

Cited by 8 publications

References 57 publications

Simulation studies on the dynamic heterogeneity of organic ionic plastic crystals

Simulation studies on the dynamic heterogeneity of organic ionic plastic crystals

Water structure and Dynamics in Microporous Mordenite

Thermophysical properties of the SPC/E model of water between 250 and 400 K at pressures up to 1000 MPa

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